[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate

C54H61N13O8 — CID 139569297

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)[C@H]3CCc4ccccc43)nc2-c2ccn3ncnc3c2)n1
InChIInChI=1S/C54H61N13O8/c1-33(2)48(64-45(68)16-5-4-8-27-65-46(69)23-24-47(65)70)52(72)61-41(15-10-26-56-53(55)73)51(71)60-38-20-17-35(18-21-38)31-75-54(74)66(42-22-19-36-12-6-7-13-39(36)42)30-43-62-49(37-25-28-67-44(29-37)57-32-58-67)50(63-43)40-14-9-11-34(3)59-40/h6-7,9,11-14,17-18,20-21,23-25,28-29,32-33,41-42,48H,4-5,8,10,15-16,19,22,26-27,30-31H2,1-3H3,(H,60,71)(H,61,72)(H,62,63)(H,64,68)(H3,55,56,73)/t41?,42-,48?/m0/s1
InChIKeyBKXZGMVSYPXBAN-LEUWNMRRSA-N
MW1020.16 g/mol
LogP5.81
Rot. Bonds23

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 139569297) has the molecular formula C54H61N13O8 and a molecular weight of 1020.16 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate
PubChem CID139569297
Molecular FormulaC54H61N13O8
Molecular Weight1020.16 g/mol
Exact Mass1019.48
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)[C@H]3CCc4ccccc43)nc2-c2ccn3ncnc3c2)n1
InChIInChI=1S/C54H61N13O8/c1-33(2)48(64-45(68)16-5-4-8-27-65-46(69)23-24-47(65)70)52(72)61-41(15-10-26-56-53(55)73)51(71)60-38-20-17-35(18-21-38)31-75-54(74)66(42-22-19-36-12-6-7-13-39(36)42)30-43-62-49(37-25-28-67-44(29-37)57-32-58-67)50(63-43)40-14-9-11-34(3)59-40/h6-7,9,11-14,17-18,20-21,23-25,28-29,32-33,41-42,48H,4-5,8,10,15-16,19,22,26-27,30-31H2,1-3H3,(H,60,71)(H,61,72)(H,62,63)(H,64,68)(H3,55,56,73)/t41?,42-,48?/m0/s1
InChIKeyBKXZGMVSYPXBAN-LEUWNMRRSA-N
XLogP5.81
TPSA281.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001020.16
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate with MolForge

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Related Compounds

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 139569389
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2-methyl-3-phenylphenyl)methyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
CID 161290921
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
CID 158333398
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[2-[(2-fluorophenoxy)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxalin-2-yl]oxyethyl]carbamate
CID 166923607
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid
CID 166923179
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-methylpiperidin-4-yl)carbamate
CID 139538246
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 5-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 7-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 8-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158156161
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutyl]carbamate
CID 163250529
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid
CID 166923413
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate (CID 139569297) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate is Cc1cccc(-c2[nH]c(CN(C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)[C@H]3CCc4ccccc43)nc2-c2ccn3ncnc3c2)n1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is BKXZGMVSYPXBAN-LEUWNMRRSA-N. The full InChI is InChI=1S/C54H61N13O8/c1-33(2)48(64-45(68)16-5-4-8-27-65-46(69)23-24-47(65)70)52(72)61-41(15-10-26-56-53(55)73)51(71)60-38-20-17-35(18-21-38)31-75-54(74)66(42-22-19-36-12-6-7-13-39(36)42)30-43-62-49(37-25-28-67-44(29-37)57-32-58-67)50(63-43)40-14-9-11-34(3)59-40/h6-7,9,11-14,17-18,20-21,23-25,28-29,32-33,41-42,48H,4-5,8,10,15-16,19,22,26-27,30-31H2,1-3H3,(H,60,71)(H,61,72)(H,62,63)(H,64,68)(H3,55,56,73)/t41?,42-,48?/m0/s1.
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate?
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 1020.16 g/mol, XLogP of 5.81, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 139569297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).